Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexes

Cation–π interactions were systematically investigated for the adsorption of H(+) and alkali metal cations M(+) to pyrene by means of Møller–Plesset perturbation theory (MP2) and density functional theory (DFT). The main aims were to determine the preferred adsorption sites and how the microhydratio...

Descripción completa

Detalles Bibliográficos
Autores principales: Pašalić, Hasan, Aquino, Adelia J. A., Tunega, Daniel, Haberhauer, Georg, Gerzabek, Martin H., Lischka, Hans
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2017
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5364259/
https://www.ncbi.nlm.nih.gov/pubmed/28337678
http://dx.doi.org/10.1007/s00894-017-3302-3

Ejemplares similares

Ejemplares similares